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- ChemComp-X1S: 3-SULFOPROPANOIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: X1S
NameName: 3-sulfopropanoic acid

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Chemical information

Composition
Formula: C3H6O5S / Number of atoms: 15 / Formula weight: 154.142 / Formal charge: 0
Others

2x1s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X1S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X1S
History
Create componentJan 4, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / CompTox / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(O)CCS(=O)(=O)O
CACTVS 3.352OC(=O)CC[S](O)(=O)=O
OpenEye OEToolkits 1.6.1C(CS(=O)(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.352OC(=O)CC[S](O)(=O)=O
OpenEye OEToolkits 1.6.1C(CS(=O)(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)

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InChIKey

InChI 1.03OURSFPZPOXNNKX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-sulfopropanoic acid
OpenEye OEToolkits 1.6.13-sulfopropanoic acid

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PDB entries

Showing all 1 items

PDB-2x1s:
Crystallographic binding studies with an engineered monomeric variant of triosephosphate isomerase

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